2,3-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 609262
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-8-22-14(9-25-17(22)18-10)16(24)21-6-4-12-13(5-7-21)19-11(2)20(3)15(12)23/h8-9H,4-7H2,1-3H3
• InChIKey: FUXZNTURUSOXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49917376
• LogD (pH = 7.4): -0.48723072
• Log P: -0.48707628
• 摩尔折射率: 107.692 cm^3
• 极化性: 35.313847 Å^3
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1